Towards a holistic view of tablet quality, an extensive study on paracetamol tablets with nuclear magnetic resonance using similarity calculations, differential NMR and hierarchical cluster analysis

Schripsema, Jan; Merlim, Ronald dos Santos; Parvan, Lais Gonçalves; Ribeiro, Helen Sant’Ana dos Santos; Schripsema, Leonardo Dagnino; Aleixo, Seldon; Becht, Alexander; Holzgrabe, Ulrike; Dagnino, Denise

doi:10.1016/j.jpba.2022.114773

Cited by 4 publications

(4 citation statements)

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“…Although the peak shape of the samples was affected, they were still suitable for quantification and further analysis. To be able to get all possible information from the NMR spectra, it is essential that the spectra are obtained with the best possible experimental conditions and that the processing is done in a very reproducible way 17 . The adopted experimental procedure with similarity calculations followed by differential NMR enabled a rapid evaluation of the quality of the NMR measurements and processing.…”

Section: Resultsmentioning

confidence: 99%

“…Each set of clusters obtained is distinct from another cluster, and the objects within each cluster are broadly similar to each other. In a previous publication, we investigated the most adequate way to perform a hierarchical cluster analysis, avoiding that the marker compounds, which are often the minor components, lose importance 17 . To determine if the geographical variation of marula seed oil can be detected, the quantitative scale for all components was changed to a relative scale, by assigning a value of 1 to the highest concentration, and an appropriate fraction of 1 to the lower concentrations.…”

Section: Resultsmentioning

confidence: 99%

“…A PCA was performed. As we have shown in previous studies this is quite suitable to visualise obvious differences between groups 10,11,17 However, due to data reduction and especially to the generally applied binning of NMR data, it is not suitable to detect minor markers or groupings related to minor components.…”

Section: Evaluation Of the Marula Seed Oilsmentioning

confidence: 99%

“…In a previous publication, we investigated the most adequate way to perform a hierarchical cluster analysis, avoiding that the marker compounds, which are often the minor components, lose importance. 17 To determine if the geographical variation of marula seed oil can be detected, the quantitative scale for all components was changed to a relative scale, by assigning a value of 1 to the highest concentration, and an appropriate fraction of 1 to the lower concentrations. Subsequently, this component table was submitted to hierarchical cluster analysis (Figure 5).…”

Section: Composition Of Marula Seed Oil In Relation To the Geographic...mentioning

confidence: 99%

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Characterisation of Sclerocarya birrea (marula) seed oil and investigation of the geographical origin by applying similarity calculations, differential NMR and hierarchical cluster analysis

Schripsema

Augustyn

Viljoen

2023

Phytochemical Analysis

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IntroductionThe marula fruit is an important indigenous African fruit since various commercial products are produced from the pulp and the seed oil. The increased demand requires methods for authentication, quality control and determination of geographical origin.ObjectiveThe study aimed to establish a fast and reliable method for characterisation and authentication of marula seed oil. Furthermore, to identify marker compounds that can distinguish marula seed oils from other commercial oils and indicate regional differences.Materials and MethodsMetabolic profiling of 44 commercial marula seed oils was performed using proton nuclear magnetic resonance (1H NMR). For rapid classification similarity calculations were compared with principal component analysis. Differential NMR was used to determine marker compounds.ResultsMarula seed oil was found to be similar to macadamia and olive oils and was distinguished from these oils by the detection of minor components. Marula seed oil is differentiated from the other two oils by the absence of α‐linolenic acid, relatively high levels of monoglycerides and diglycerides, and an approximately 1:1 ratio of 1,2‐ and 1,3‐diglycerides. When comparing marula seed oils from various regions using hierarchical cluster analysis, clustering of the marula seed oils from Namibia and Zimbabwe was observed and was related to the quantities of linoleic acid and monoglycerides and diglycerides. Some samples displayed deviations in their composition which might indicate adulteration or contamination during the production process.ConclusionThe study demonstrates the potential of NMR as a tool in the quality control of marula seed oil. This technique requires very little sample preparation, circumvents derivatisation of the oil components with fast run‐times. In addition, samples with chemical profiles that differ from the general signature profile can easily be identified.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%